ID: ALA468399
Chembl Id: CHEMBL468399
PubChem CID: 44223299
Max Phase: Preclinical
Molecular Formula: C25H21ClN6
Molecular Weight: 440.94
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Clc1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
Standard InChI: InChI=1S/C25H21ClN6/c26-19-3-6-22-21(7-8-28-24(22)13-19)23-15-30-32-16-18(14-29-25(23)32)17-1-4-20(5-2-17)31-11-9-27-10-12-31/h1-8,13-16,27H,9-12H2
Standard InChI Key: LLRZZTDAMODKCV-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 440.94 | Molecular Weight (Monoisotopic): 440.1516 | AlogP: 4.67 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.35 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.87 | CX LogP: 4.28 | CX LogD: 2.80 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: -1.32 |
| 1. Cuny GD, Yu PB, Laha JK, Xing X, Liu JF, Lai CS, Deng DY, Sachidanandan C, Bloch KD, Peterson RT.. (2008) Structure-activity relationship study of bone morphogenetic protein (BMP) signaling inhibitors., 18 (15): [PMID:18621530] [10.1016/j.bmcl.2008.06.052] |
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